4-(5-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine

• ChemBase编号: 389553
• 分子式: C25H29N3O3S
• 平均质量: 451.58106
• 单一同位素质量: 451.1929628
• SMILES: c1(ncc(s1)CN1CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C25H29N3O3S/c1-30-22-7-6-18-13-20(5-4-19(18)14-22)24(29)21-3-2-8-27(16-21)17-23-15-26-25(32-23)28-9-11-31-12-10-28/h4-7,13-15,21H,2-3,8-12,16-17H2,1H3
• InChIKey: YMLRYCBUUBFLGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• IUPAC传统名: 4-(5-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• 别名: (6-methoxy-2-naphthyl)(1-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.420692
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8997425
• LogD (pH = 7.4): 3.609051
• Log P: 4.094731
• 摩尔折射率: 127.528 cm^3
• 极化性: 49.916092 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.21
• LOG S: -3.86
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5